Chemical Components in the PDB

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S9Q : Summary

Code

S9Q

One-letter code

X

Molecule name

5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyridazin-6-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyridazin-6-one

Formula

C16 H14 Cl F3 N4 O2

Formal charge

0

Molecular weight

386.756 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1ccccc1CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CN2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl)C(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)c1ccccc1CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CN2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl)C(F)(F)F

IUPAC InChI

InChI=1S/C16H14ClF3N4O2/c17-14-12(7-21-22-15(14)26)23-5-6-24(13(25)9-23)8-10-3-1-2-4-11(10)16(18,19)20/h1-4,7H,5-6,8-9H2,(H,22,26)

IUPAC InChI key

MITRKIWBJVJRAM-UHFFFAOYSA-N
S9Q

wwPDB Information

Atom count

40 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-13

Last modified at

2020-12-04

Status

Released

Obsoleted

Not Assigned